2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione

C18H22O3 — CID 57102159

IUPAC2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione
SMILESO=C1C2CCCCC2C(=O)C2C(=O)C3C=CCCC3CC12
InChIInChI=1S/C18H22O3/c19-16-12-7-3-4-8-13(12)18(21)15-14(16)9-10-5-1-2-6-11(10)17(15)20/h2,6,10-15H,1,3-5,7-9H2
InChIKeyBRWOOIWXUYDAEA-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.73
Rot. Bonds

About 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione

2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione (PubChem CID 57102159) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione.

Molecular Properties

Compound Name2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione
PubChem CID57102159
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione
SMILESO=C1C2CCCCC2C(=O)C2C(=O)C3C=CCCC3CC12
InChIInChI=1S/C18H22O3/c19-16-12-7-3-4-8-13(12)18(21)15-14(16)9-10-5-1-2-6-11(10)17(15)20/h2,6,10-15H,1,3-5,7-9H2
InChIKeyBRWOOIWXUYDAEA-UHFFFAOYSA-N
XLogP2.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione?
The IUPAC name of 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione (CID 57102159) is 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione.
What is the SMILES notation for 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione?
The canonical SMILES for 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione is O=C1C2CCCCC2C(=O)C2C(=O)C3C=CCCC3CC12.
What is the InChIKey of 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione?
The InChIKey is BRWOOIWXUYDAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c19-16-12-7-3-4-8-13(12)18(21)15-14(16)9-10-5-1-2-6-11(10)17(15)20/h2,6,10-15H,1,3-5,7-9H2.
What are the key properties of 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione?
2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione has a molecular weight of 286.37 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,5a,6a,7,8,9,10,10a,11a,12,12a-dodecahydro-1H-tetracene-5,6,11-trione is sourced from PubChem (CID 57102159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).